ChemFOnt: Showing chemical card for 3-Amino-2-hydroxy-4-phenylbutanoic acid (CFc000235967)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:06 UTC

Chemfont ID

CFc000235967

Molecule Identification

Common Name

3-Amino-2-hydroxy-4-phenylbutanoic acid

Definition

3-amino-2-hydroxy-4-phenylbutanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-amino-2-hydroxy-4-phenylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-2-hydroxy-4-phenylbutanoate	Generator
3-amino-2-Hydroxy-4-phenylbutanoic acid, (S-(r,s))-isomer	MeSH
3-amino-2-Hydroxy-4-phenylbutyric acid	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (R-(r,r))-isomer	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (S-(r,r))-isomer	MeSH
Allophenylnorstatine	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid	MeSH
3-amino-2-Hydroxy-4-phenylbutanoic acid, (R-(r,s))-isomer	MeSH

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.218

Monoisotopic Molecular Weight

195.089543283

IUPAC Name

3-amino-2-hydroxy-4-phenylbutanoic acid

Traditional Name

3-amino-2-hydroxy-4-phenylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=CC=C1)C(O)C(O)=O

InChI Identifier

InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)

InChI Key

LDSJMFGYNFIFRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amphetamine or derivatives
Amino fatty acid
Hydroxy fatty acid
Aralkylamine
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Fatty acyl
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Primary amine
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.86 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.08 m³·mol⁻¹	ChemAxon
Polarizability	19.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256443

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-2-hydroxy-4-phenylbutanoic acid (CFc000235967)

MOL for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D MOL for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D SDF for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D-SDF for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

PDB for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D PDB for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

SMILES for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

INCHI for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

Structure for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)

3D Structure for CFc000235967 (3-Amino-2-hydroxy-4-phenylbutanoic acid)